2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone

C29H43N7O10S — CID 118261171

About 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone

2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 118261171) has the molecular formula C29H43N7O10S and a molecular weight of 681.77 g/mol. Its IUPAC name is 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone
• PubChem CID: 118261171
• Molecular Formula: C29H43N7O10S
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.28
• IUPAC Name: 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone
• SMILES: O=C(COCc1cn(CCOCCOCCOCc2cn(CC3CCC3)nn2)nn1)c1cnc(CC2OC(CO)C(O)C(O)C2O)s1
• InChI: InChI=1S/C29H43N7O10S/c37-15-24-28(40)29(41)27(39)23(46-24)10-26-30-11-25(47-26)22(38)18-45-17-20-13-35(33-31-20)4-5-42-6-7-43-8-9-44-16-21-14-36(34-32-21)12-19-2-1-3-19/h11,13-14,19,23-24,27-29,37,39-41H,1-10,12,15-18H2
• InChIKey: BYPLACPEACFPDX-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 218.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone (CID 118261171) is 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone is O=C(COCc1cn(CCOCCOCCOCc2cn(CC3CCC3)nn2)nn1)c1cnc(CC2OC(CO)C(O)C(O)C2O)s1.

What is the InChIKey of 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone?

The InChIKey is BYPLACPEACFPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O10S/c37-15-24-28(40)29(41)27(39)23(46-24)10-26-30-11-25(47-26)22(38)18-45-17-20-13-35(33-31-20)4-5-42-6-7-43-8-9-44-16-21-14-36(34-32-21)12-19-2-1-3-19/h11,13-14,19,23-24,27-29,37,39-41H,1-10,12,15-18H2.

What are the key properties of 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone?

2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 681.77 g/mol, XLogP of -0.84, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 118261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).